3-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide

C18H21N3O6S — CID 2670572

IUPAC3-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(OCC(=O)NNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C18H21N3O6S/c1-21(2)28(24,25)16-6-4-5-13(11-16)18(23)20-19-17(22)12-27-15-9-7-14(26-3)8-10-15/h4-11H,12H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyIKSHRWFMNJIFDY-UHFFFAOYSA-N
MW407.45 g/mol
LogP0.79
Rot. Bonds7

About 3-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide

3-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 2670572) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID2670572
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name3-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(OCC(=O)NNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C18H21N3O6S/c1-21(2)28(24,25)16-6-4-5-13(11-16)18(23)20-19-17(22)12-27-15-9-7-14(26-3)8-10-15/h4-11H,12H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyIKSHRWFMNJIFDY-UHFFFAOYSA-N
XLogP0.79
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N'-(4-methoxybenzoyl)-3-morpholin-4-ylsulfonylbenzohydrazide
CID 2528547
4-fluoro-N'-[2-(2-fluorophenoxy)acetyl]-3-morpholin-4-ylsulfonylbenzohydrazide
CID 2545591
4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N,N-diethylbenzenesulfonamide
CID 4875542
N'-(benzenesulfonyl)-3-propoxybenzohydrazide
CID 124132112
N'-(benzenesulfonyl)-2-fluoro-5-propan-2-yloxybenzohydrazide
CID 124132116
N'-(benzenesulfonyl)-2-fluoro-5-prop-2-enoxybenzohydrazide
CID 124132119
N'-(benzenesulfonyl)-5-ethoxy-2-fluorobenzohydrazide
CID 124132131
N'-(2-fluorophenyl)sulfonyl-3-(2-methylpropoxy)benzohydrazide
CID 124132177
N'-(benzenesulfonyl)-3-(2-methylpropoxy)benzohydrazide
CID 124132185
3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-propoxybenzohydrazide
CID 124132208
3-ethoxy-N'-(2-fluorophenyl)sulfonylbenzohydrazide
CID 124132210
N'-(2-fluorophenyl)sulfonyl-3-propan-2-yloxybenzohydrazide
CID 124132213

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide (CID 2670572) is 3-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide is COc1ccc(OCC(=O)NNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1.
What is the InChIKey of 3-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is IKSHRWFMNJIFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-21(2)28(24,25)16-6-4-5-13(11-16)18(23)20-19-17(22)12-27-15-9-7-14(26-3)8-10-15/h4-11H,12H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of 3-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
3-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 407.45 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 2670572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).